HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P212121 (19) | 8.542 | 14.892 | 16.393 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.282 | 14.086 | 16.089 | 90.00 | 90.00 | 90.00 | -1331.611 eV | 1.72% | Download CIF |
| MACE-OFF | P212121 (19) | 8.467 | 14.039 | 15.663 | 90.00 | 90.00 | 90.00 | -168267.412 kJ/mol | 1.84% | Download CIF |
| UMA Best | P212121 (19) | 8.544 | 14.812 | 16.292 | 90.00 | 90.00 | 90.00 | -1327.305 eV | 0.20% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.309 | 14.058 | 16.037 | 90.00 | 90.00 | 90.00 | -1331.617 eV | 1.75% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.477 | 14.155 | 15.564 | 90.00 | 90.00 | 90.00 | -168267.366 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.641 | 14.533 | 15.915 | 90.00 | 90.00 | 90.00 | -1327.394 eV | 1.08% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.